methyl (1S,4aS,4bR,8aS)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate
| Internal ID | cc4e4939-8958-4ca1-8316-906f84a676bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aS,4bR,8aS)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC3(C2CC(=O)C(=C3)C(C)(C)O)O)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@]12CCC[C@](C1CC[C@]3([C@@H]2CC(=O)C(=C3)C(C)(C)O)O)(C)C(=O)OC |
| InChI | InChI=1S/C21H32O5/c1-18(2,24)13-12-21(25)10-7-15-19(3,16(21)11-14(13)22)8-6-9-20(15,4)17(23)26-5/h12,15-16,24-25H,6-11H2,1-5H3/t15?,16-,19+,20+,21+/m1/s1 |
| InChI Key | KGNBAPXGJMTHCJ-SOSHZCIPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.95% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.85% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.72% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.99% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.50% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.19% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.02% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.67% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.53% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.99% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.47% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Juniperus phoenicea |
| PubChem | 11222281 |
| LOTUS | LTS0065534 |
| wikiData | Q105140858 |